2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(3-hydroxypropyl)acetamide

• ChemBase ID: 216579
• Molecular Formular: C20H25NO5
• Molecular Mass: 359.4162
• Monoisotopic Mass: 359.17327291
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)NCCCO)C
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)c(OCC(=C)C)cc(c2)C
• InChI: InChI=1S/C20H25NO5/c1-12(2)11-25-16-8-13(3)9-17-19(16)14(4)15(20(24)26-17)10-18(23)21-6-5-7-22/h8-9,22H,1,5-7,10-11H2,2-4H3,(H,21,23)
• InChIKey: LLXXGLHROMSRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(3-hydroxypropyl)acetamide
• IUPAC Traditional name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(3-hydroxypropyl)acetamide

Database IDs

• PubChem SID: 164272489
• PubChem CID: 8016200

CALCULATED PROPERTIES

• Acid pKa: 14.640197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.719584
• LogD (pH = 7.4): 1.719584
• Log P: 1.719584
• Molar Refractivity: 99.2798 cm^3
• Polarizability: 38.154663 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds